@MOLECULE DB03959 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3925 -2.9183 2.9187 S 1 noname 0.0198 2 O1 -2.8809 -2.3954 2.7207 O.2 1 noname -0.1289 3 O2 -1.3280 -4.4720 2.5870 O.2 1 noname -0.1289 4 O3 -0.3572 -2.0773 1.8808 O.3 1 noname -0.1054 5 O4 -0.9142 -2.6637 4.5194 O.3 1 noname -0.1169 6 C1 0.3026 -1.0478 2.6026 C.3 1 noname 0.1013 7 C2 1.2448 -0.2824 1.6581 C.3 1 noname 0.1145 8 O5 0.4605 0.2995 0.5773 O.3 1 noname -0.3424 9 C3 2.0882 0.6931 2.5324 C.3 1 noname 0.1103 10 C4 0.9448 1.5158 -0.0713 C.3 1 noname 0.1743 11 O6 3.4501 0.6268 2.1360 O.3 1 noname -0.3874 12 C5 1.5818 2.1542 2.4013 C.3 1 noname 0.1042 13 O7 2.0916 1.2117 -0.8514 O.3 1 noname -0.3664 14 C6 1.2971 2.6355 0.9573 C.3 1 noname 0.1058 15 O8 0.4168 2.3244 3.1952 O.3 1 noname -0.3883 16 N1 2.4384 3.4063 0.4666 N.3 1 noname 0.0383 17 S2 2.0366 4.1269 -1.0562 S 1 noname -0.0662 18 O9 0.8058 5.1154 -0.8665 O.2 1 noname -0.1631 19 O10 3.2887 4.9387 -1.6052 O.2 1 noname -0.1631 20 O11 1.6220 2.9164 -2.1603 O.3 1 noname -0.1422 21 H1 -0.7845 -3.5103 4.9532 H 1 noname 0.2408 22 H2 -0.4864 -0.3661 2.9203 H 1 noname 0.0615 23 H3 0.9118 -1.5610 3.3467 H 1 noname 0.0615 24 H4 1.9338 -0.9003 1.0823 H 1 noname 0.0657 25 H5 2.0792 0.3806 3.5766 H 1 noname 0.0656 26 H6 0.1615 1.8250 -0.7634 H 1 noname 0.0938 27 H7 4.0094 0.5996 2.9157 H 1 noname 0.2106 28 H8 2.3449 2.8094 2.8213 H 1 noname 0.0647 29 H9 2.8307 1.0158 -0.2709 H 1 noname 0.2133 30 H10 0.4362 3.3012 1.0175 H 1 noname 0.0561 31 H11 0.6550 2.2896 4.1245 H 1 noname 0.2106 32 H12 3.2776 3.4336 1.0280 H 1 noname 0.1468 33 H13 1.3518 2.1278 -1.6841 H 1 noname 0.2398 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 14 1 16 14 16 1 17 16 17 1 18 17 18 2 19 17 19 2 20 17 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 16 32 1 33 20 33 1 @SUBSTRUCTURE 1 noname 1